3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167720479

IUPAC3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCC5CCNC5C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-19-4-3-18(20(27)23-19)25-11-15-9-13(1-2-16(15)21(25)28)10-24-8-6-14-5-7-22-17(14)12-24/h1-2,9,14,17-18,22H,3-8,10-12H2,(H,23,26,27)
InChIKeyHYDDFWYDUGJXHW-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.63
Rot. Bonds3

About 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720479) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167720479
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCC5CCNC5C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-19-4-3-18(20(27)23-19)25-11-15-9-13(1-2-16(15)21(25)28)10-24-8-6-14-5-7-22-17(14)12-24/h1-2,9,14,17-18,22H,3-8,10-12H2,(H,23,26,27)
InChIKeyHYDDFWYDUGJXHW-UHFFFAOYSA-N
XLogP0.63
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740163
3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718402
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018
3-[5-[[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736163
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[3-oxo-6-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727302
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721276

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720479) is 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCC5CCNC5C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HYDDFWYDUGJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-4-3-18(20(27)23-19)25-11-15-9-13(1-2-16(15)21(25)28)10-24-8-6-14-5-7-22-17(14)12-24/h1-2,9,14,17-18,22H,3-8,10-12H2,(H,23,26,27).
What are the key properties of 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).